Related papers: Dispersing and semi-flat bands in the wide band ga…
Wide and ultra-wide band gap semiconductors can provide excellent performance due to their high energy band gap, which leads to breakdown electric fields that are more than an order of magnitude higher than conventional silicon electronics.…
Transport experiments in twisted bilayer graphene revealed multiple superconducting domes separated by correlated insulating states. These properties are generally associated with strongly correlated states in a flat mini-band of the…
Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$…
Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…
Integration of organic semiconductors into flexible electronics requires that their optoelectronic properties remain stable under mechanical deformation. Among these, the optical band gap governs exciton generation and limits photovoltaic…
Van der Waals materials offer a wide range of atomic layers with unique properties that can be easily combined to engineer novel electronic and photonic devices. A missing ingredient of the van der Waals platform is a two-dimensional…
Large-area single-layer WS$_2$ is grown epitaxially on Au(111) using evaporation of W atoms in a low pressure H$_2$S atmosphere. It is characterized by means of scanning tunneling microscopy, low-energy electron diffraction and core-level…
Van-der-Waals heterostructures show many intriguing phenomena including ultrafast charge separation following strong excitonic absorption in the visible spectral range. However, despite the enormous potential for future applications in the…
Surface confined dehalogenation reactions are versatile bottom-up approaches for the synthesis of carbon-based nanostructures with predefined chemical properties. However, for devices generally requiring low conductivity substrates,…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials…
Palladium diselenide (PdSe$_2$) -- a layered van der Waals material -- is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the infrared through the visible range as a function of the…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
The extraordinary electronic properties of Dirac materials, the two-dimensional partners of Weyl semimetals, arise from the linear crossings in their band structure. When the dispersion around the Dirac points is tilted, the emergence of…
Stacking monolayer semiconductors results in moir\'e patterns that host many correlated and topological electronic phenomena, but measurements of the basic electronic structure underpinning these phenomena are scarce. Here, we investigate…
The electronic structure of epitaxial single-layer MoS$_2$ on Au(111) is investigated by angle-resolved photoemission spectroscopy, scanning tunnelling spectroscopy, and first principles calculations. While the band dispersion of the…
The moir\'e superlattice of misaligned atomic bilayers paves the way for designing a new class of materials with wide tunability. In this work, we propose a photonic analog of the moir\'e superlattice based on dielectric resonator…
Van der Waals (vdW) heterojunctions composed of 2-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibit novel physics phenomena that can power high performance electronic and photonic applications.…
We predict a new family of robust two-dimensional (2D) topological insulators in van der Waals heterostructures comprising graphene and chalcogenides BiTeX (X=Cl, Br and I). The layered structures of both constituent materials produce a…